1-benzyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 18674
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(ncc(c1)C=O)Cc1ccccc1
• Canonical SMILES: O=Cc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C11H10N2O/c14-9-11-6-12-13(8-11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2
• InChIKey: WOXHPHOZJMLUFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-benzylpyrazole-4-carbaldehyde
• Synonyms: 1-Benzyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 63874-95-3
• MDL Number: MFCD02179567
• PubChem SID: 160981981
• PubChem CID: 6484676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8380626
• LogD (pH = 7.4): 1.8380811
• Log P: 1.8380814
• Molar Refractivity: 66.158 cm^3
• Polarizability: 20.38845 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 2.021

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%